2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide

C21H23FN4O — CID 155519297

IUPAC2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide
SMILESCC[C@H](C)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H23FN4O/c1-3-15(2)20(12-26-14-23-13-24-26)25-21(27)18-10-9-17(11-19(18)22)16-7-5-4-6-8-16/h4-11,13-15,20H,3,12H2,1-2H3,(H,25,27)/t15-,20+/m0/s1
InChIKeyAXLJCLIZTWISSL-MGPUTAFESA-N
MW366.44 g/mol
LogP3.93
Rot. Bonds7

About 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide

2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide (PubChem CID 155519297) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide
PubChem CID155519297
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide
SMILESCC[C@H](C)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H23FN4O/c1-3-15(2)20(12-26-14-23-13-24-26)25-21(27)18-10-9-17(11-19(18)22)16-7-5-4-6-8-16/h4-11,13-15,20H,3,12H2,1-2H3,(H,25,27)/t15-,20+/m0/s1
InChIKeyAXLJCLIZTWISSL-MGPUTAFESA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide (CID 155519297) is 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide is CC[C@H](C)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide?
The InChIKey is AXLJCLIZTWISSL-MGPUTAFESA-N. The full InChI is InChI=1S/C21H23FN4O/c1-3-15(2)20(12-26-14-23-13-24-26)25-21(27)18-10-9-17(11-19(18)22)16-7-5-4-6-8-16/h4-11,13-15,20H,3,12H2,1-2H3,(H,25,27)/t15-,20+/m0/s1.
What are the key properties of 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide?
2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 155519297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).